2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone

C17H23F3N4OS — CID 171993086

IUPAC2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nc(N2CCC(CC(=O)N3CCSCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4OS/c1-12-21-14(17(18,19)20)11-15(22-12)23-4-2-13(3-5-23)10-16(25)24-6-8-26-9-7-24/h11,13H,2-10H2,1H3
InChIKeyGWCBMSKEBFECBX-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.99
Rot. Bonds3

About 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone

2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 171993086) has the molecular formula C17H23F3N4OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
PubChem CID171993086
Molecular FormulaC17H23F3N4OS
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nc(N2CCC(CC(=O)N3CCSCC3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4OS/c1-12-21-14(17(18,19)20)11-15(22-12)23-4-2-13(3-5-23)10-16(25)24-6-8-26-9-7-24/h11,13H,2-10H2,1H3
InChIKeyGWCBMSKEBFECBX-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone (CID 171993086) is 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone is Cc1nc(N2CCC(CC(=O)N3CCSCC3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is GWCBMSKEBFECBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4OS/c1-12-21-14(17(18,19)20)11-15(22-12)23-4-2-13(3-5-23)10-16(25)24-6-8-26-9-7-24/h11,13H,2-10H2,1H3.
What are the key properties of 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 388.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 171993086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).